2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate

C20H25NO3 — CID 42263380

IUPAC2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate
SMILESCC(C)[NH+](CCCOc1ccccc1C(=O)[O-])Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-16(2)21(15-17-9-4-3-5-10-17)13-8-14-24-19-12-7-6-11-18(19)20(22)23/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,22,23)
InChIKeyJUKSGUWNIYPIGO-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.31
Rot. Bonds9

About 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate

2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate (PubChem CID 42263380) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate.

Molecular Properties

Compound Name2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate
PubChem CID42263380
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate
SMILESCC(C)[NH+](CCCOc1ccccc1C(=O)[O-])Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-16(2)21(15-17-9-4-3-5-10-17)13-8-14-24-19-12-7-6-11-18(19)20(22)23/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,22,23)
InChIKeyJUKSGUWNIYPIGO-UHFFFAOYSA-N
XLogP1.31
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate
CID 42300502
zinc bis(2-butoxybenzoate)
CID 67242742
2-[[bis(2-methylpropyl)azaniumyl]methoxy]benzoate
CID 42300954
magnesium bis(2-decoxybenzoate)
CID 70413847
2-dec-9-enoxybenzoate
CID 22354189
2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42301740
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
2-propanoyloxybenzoate
CID 23200401
2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 42181320
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate?
The IUPAC name of 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate (CID 42263380) is 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate.
What is the SMILES notation for 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate?
The canonical SMILES for 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate is CC(C)[NH+](CCCOc1ccccc1C(=O)[O-])Cc1ccccc1.
What is the InChIKey of 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate?
The InChIKey is JUKSGUWNIYPIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-16(2)21(15-17-9-4-3-5-10-17)13-8-14-24-19-12-7-6-11-18(19)20(22)23/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate?
2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate has a molecular weight of 327.42 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate is sourced from PubChem (CID 42263380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).